5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine

C58H40N2O2 — CID 123844825

IUPAC5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine
SMILESC=CC=C(C=C)N(c1ccccc1)c1ccc2c(c1)Oc1ccc3c4c(ccc-2c14)OC1CC(N(c2cccc4ccccc24)c2cc4ccccc4c4ccccc24)=CC=C31
InChIInChI=1S/C58H40N2O2/c1-3-15-39(4-2)59(40-19-6-5-7-20-40)41-26-28-47-49-30-33-54-58-50(31-32-53(57(49)58)61-55(47)35-41)48-29-27-42(36-56(48)62-54)60(51-25-14-18-37-16-8-11-22-44(37)51)52-34-38-17-9-10-21-43(38)45-23-12-13-24-46(45)52/h3-35,56H,1-2,36H2
InChIKeyQIUMKONKKQFVEE-UHFFFAOYSA-N
MW796.97 g/mol
LogP15.74
Rot. Bonds8

About 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine

5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine (PubChem CID 123844825) has the molecular formula C58H40N2O2 and a molecular weight of 796.97 g/mol. Its IUPAC name is 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine.

Molecular Properties

Compound Name5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine
PubChem CID123844825
Molecular FormulaC58H40N2O2
Molecular Weight796.97 g/mol
Exact Mass796.31
IUPAC Name5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine
SMILESC=CC=C(C=C)N(c1ccccc1)c1ccc2c(c1)Oc1ccc3c4c(ccc-2c14)OC1CC(N(c2cccc4ccccc24)c2cc4ccccc4c4ccccc24)=CC=C31
InChIInChI=1S/C58H40N2O2/c1-3-15-39(4-2)59(40-19-6-5-7-20-40)41-26-28-47-49-30-33-54-58-50(31-32-53(57(49)58)61-55(47)35-41)48-29-27-42(36-56(48)62-54)60(51-25-14-18-37-16-8-11-22-44(37)51)52-34-38-17-9-10-21-43(38)45-23-12-13-24-46(45)52/h3-35,56H,1-2,36H2
InChIKeyQIUMKONKKQFVEE-UHFFFAOYSA-N
XLogP15.74
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine with MolForge

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Related Compounds

16-N-dibenzofuran-2-yl-16-N-naphthalen-2-yl-5-N,5-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine
CID 118030252
N-naphthalen-1-yl-N-[(2E)-2-[(2E)-2-[naphthalen-1-yl(phenanthren-9-yl)amino]penta-2,4-dienylidene]-1,3-dihydroinden-5-yl]phenanthren-9-amine
CID 59890187
N-(7-ethylidenedeca-1,3,5,8-tetraen-4-yl)-13-methylidene-N-phenyl-14-[2-(N-(3-phenylphenyl)anilino)prop-2-enylidene]-8,15-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-5-amine
CID 123458976
2-N-[3-[5-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)naphthalen-2-yl]phenanthren-9-yl]-7-N-phenanthren-9-yl-2-N,7-N-diphenyldibenzo-p-dioxin-2,7-diamine
CID 135270805
(2Z,4E)-4-N-[4-(2-bicyclo[3.1.0]hexa-2,4-dienyl)phenyl]-1-N-methyl-1-N-naphthalen-1-yl-4-N-(4-phenylphenyl)hepta-2,4,6-triene-1,4-diamine
CID 143685232
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 122493278
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
16-N-naphthalen-1-yl-16-N-phenyl-5-N,5-N-bis(4-phenylphenyl)-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121295967
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
N-naphthalen-1-yl-N-phenanthren-9-yl-2-phenyl-1-benzofuran-5-amine
CID 155067857
N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167008154

Frequently Asked Questions

What is the IUPAC name of 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine?
The IUPAC name of 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine (CID 123844825) is 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine.
What is the SMILES notation for 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine?
The canonical SMILES for 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine is C=CC=C(C=C)N(c1ccccc1)c1ccc2c(c1)Oc1ccc3c4c(ccc-2c14)OC1CC(N(c2cccc4ccccc24)c2cc4ccccc4c4ccccc24)=CC=C31.
What is the InChIKey of 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine?
The InChIKey is QIUMKONKKQFVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2O2/c1-3-15-39(4-2)59(40-19-6-5-7-20-40)41-26-28-47-49-30-33-54-58-50(31-32-53(57(49)58)61-55(47)35-41)48-29-27-42(36-56(48)62-54)60(51-25-14-18-37-16-8-11-22-44(37)51)52-34-38-17-9-10-21-43(38)45-23-12-13-24-46(45)52/h3-35,56H,1-2,36H2.
What are the key properties of 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine?
5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine has a molecular weight of 796.97 g/mol, XLogP of 15.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-hexa-1,3,5-trien-3-yl-16-N-naphthalen-1-yl-16-N-phenanthren-9-yl-5-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine is sourced from PubChem (CID 123844825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).